4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one

C23H28N4O2 — CID 135915612

IUPAC4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
SMILESCC(C)N(CC/N=C/c1c(O)n(-c2ccccn2)c(=O)c2ccccc12)C(C)C
InChIInChI=1S/C23H28N4O2/c1-16(2)26(17(3)4)14-13-24-15-20-18-9-5-6-10-19(18)22(28)27(23(20)29)21-11-7-8-12-25-21/h5-12,15-17,29H,13-14H2,1-4H3/b24-15+
InChIKeyKZBSGNHVQDTELP-BUVRLJJBSA-N
MW392.50 g/mol
LogP3.63
Rot. Bonds7

About 4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one

4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one (PubChem CID 135915612) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
PubChem CID135915612
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
SMILESCC(C)N(CC/N=C/c1c(O)n(-c2ccccn2)c(=O)c2ccccc12)C(C)C
InChIInChI=1S/C23H28N4O2/c1-16(2)26(17(3)4)14-13-24-15-20-18-9-5-6-10-19(18)22(28)27(23(20)29)21-11-7-8-12-25-21/h5-12,15-17,29H,13-14H2,1-4H3/b24-15+
InChIKeyKZBSGNHVQDTELP-BUVRLJJBSA-N
XLogP3.63
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The IUPAC name of 4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one (CID 135915612) is 4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one.
What is the SMILES notation for 4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The canonical SMILES for 4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one is CC(C)N(CC/N=C/c1c(O)n(-c2ccccn2)c(=O)c2ccccc12)C(C)C.
What is the InChIKey of 4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The InChIKey is KZBSGNHVQDTELP-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16(2)26(17(3)4)14-13-24-15-20-18-9-5-6-10-19(18)22(28)27(23(20)29)21-11-7-8-12-25-21/h5-12,15-17,29H,13-14H2,1-4H3/b24-15+.
What are the key properties of 4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one has a molecular weight of 392.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one is sourced from PubChem (CID 135915612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).